On art and science in curve-fitting vibrational spectra

被引：136

作者：

Meier, RJ

机构：

[1] DSM Res & Patents, NL-6160 MD Geleen, Netherlands

[2] Res Ctr Julich, Inst Agrosphere, ICG IV, D-52428 Julich, Germany

来源：

VIBRATIONAL SPECTROSCOPY | 2005年 / 39卷 / 02期

关键词：

D O I：

10.1016/j.vibspec.2005.03.003

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Some crucial issues and the industrial applications of curve-fitting vibrational spectra are described. Curve fitting is finding the best fit to an overlapping band profile starting from a prescribed set of individual bands. Fitting with two functions rather than one is the best pragmatic solution as long as one keeps the ratio between these bands and the line-widths constant when fitting a series of related spectra. It can be concluded that one should never use deconvolution as a pre-processing step to modeling, the initial guess of a peak position must be close, whereas for band width this may be less accurate and one should use a width that is too narrow, rather than too wide, to start fitting procedure.

引用

页码：266 / 269

页数：4

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